Propetamphos_CONF253_water

Title:	Propetamphos_CONF253_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394609
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF253_water
S	-2.639866	-1.823602	-1.299987
P	-2.136057	-0.324320	-0.198751
O	-1.074276	-0.621310	1.002453
O	3.294251	0.616588	0.370893
O	-1.305305	0.831982	-0.947728
O	3.120592	-1.613639	0.470801
N	-3.370159	0.341067	0.638697
C	4.723975	0.570340	0.155727
C	-3.289440	1.578007	1.408665
C	0.203561	-1.107302	0.816008
C	5.261991	1.906475	0.619466
C	5.020396	0.307962	-1.307518
C	-3.790537	2.793931	0.654142
C	1.183426	-0.208033	0.667199
C	2.608056	-0.514483	0.499324
C	0.268140	-2.586899	0.888007
C	-1.727098	1.301156	-2.229613
H	5.149741	-0.224447	0.772030
H	-2.258261	1.728747	1.726737
H	-3.868682	1.440011	2.322317
H	-4.296992	0.037564	0.375973
H	4.851758	2.729619	0.032282
H	6.345272	1.921452	0.502143
H	5.040371	2.085190	1.671821
H	4.593906	1.087610	-1.940544
H	4.639344	-0.656555	-1.641612
H	6.099539	0.305429	-1.462606
H	-3.171542	3.010660	-0.216510
H	-4.817689	2.651230	0.315868
H	-3.773706	3.669843	1.303690
H	0.922482	0.842178	0.670660
H	-0.196641	-2.926406	1.815477
H	1.281049	-2.965859	0.844535
H	-0.307406	-3.020800	0.067383
H	-1.026815	2.078592	-2.524298
H	-1.702998	0.498210	-2.966553
H	-2.731762	1.724131	-2.191710

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.927275
P2	O3	1.630482
P2	N7	1.633116
P2	O5	1.608773
O3	C10	1.379789
O4	C8	1.446564
O4	C15	1.329165
O5	C17	1.428728
O6	C15	1.213116
N7	H21	1.010028
N7	C9	1.459242
C8	C12	1.515847
C8	C11	1.513199
C8	H18	1.092150
C9	H20	1.090561
C9	C13	1.516204
C9	H19	1.089597
C10	C14	1.338269
C10	C16	1.482755
C11	H23	1.089719
C11	H24	1.090186
C11	H22	1.091166
C12	H25	1.091085
C12	H26	1.089547
C12	H27	1.090233
C13	H30	1.090604
C13	H28	1.090028
C13	H29	1.090795
C14	C15	1.466855
C14	H31	1.082149
C16	H32	1.091553
C16	H33	1.082352
C16	H34	1.092221
C17	H36	1.090130
C17	H37	1.090731
C17	H35	1.087034

Solvation input


CPCM Dielectric	-0.02984805Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52156589	Eh
Nuclear Repulsion	1594.70554443	Eh
Electronic Energy	-3083.22711033	Eh
One Electron Energy	-5215.06668592	Eh
Two Electron Energy	2131.83957560	Eh
Potential Energy	-2972.26114729	Eh
Kinetic Energy	1483.73958140	Eh
Virial Ratio	2.00322293
Dispersion correction	-0.016485474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.93513	-12.60920	-0.67408
y	16.09938	-13.34237	2.75700
z	-0.32276	0.60532	0.28255
μ [Debye]			7.24982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52156589	Eh
Final Single Point Energy	-1488.53805137
CPCM Dielectric	-0.02984805	Eh
Nuclear Repulsion	1594.70554443	Eh
Dispersion correction	-0.016485474	Eh

Report data

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